MMsINC Database Search


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MMsINC code: MMs03239445

Type: Ionized
Formula: C₁₇H₂₀N₃+

SMILES:

[NH2+](CCCNc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C17H19N3/c1-18-11-6-12-19-17-13-7-2-4-9-15(13)20-16-10-5-3-8-14(16)17/h2-5,7-10,18H,6,11-12H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9333 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -3.56088	SlogP: 2.3832	Reactive groups: 0

Topological Properties
Globularity: 0.0376565	Sterimol/B1: 2.10001	Sterimol/B2: 3.64543	Sterimol/B3: 6.12259
Sterimol/B4: 6.12289	Sterimol/L: 15.0773

Surface and Volume Properties
Accessible surface: 541.916	Positive charged surface: 383.789	Negative charged surface: 147.385	Volume: 284.375
Hydrophobic surface: 432.148	Hydrophilic surface: 109.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03239444
PUBCHEM-ZINC05320003